(10aS)-2-benzyl-3-[(3,4-dihydroxyphenyl)methyl]-3,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-1-one

C25H24N2O3 — CID 167598899

IUPAC(10aS)-2-benzyl-3-[(3,4-dihydroxyphenyl)methyl]-3,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-1-one
SMILESO=C1[C@@H]2Cc3ccccc3CN2C(Cc2ccc(O)c(O)c2)N1Cc1ccccc1
InChIInChI=1S/C25H24N2O3/c28-22-11-10-18(12-23(22)29)13-24-26-16-20-9-5-4-8-19(20)14-21(26)25(30)27(24)15-17-6-2-1-3-7-17/h1-12,21,24,28-29H,13-16H2/t21-,24?/m0/s1
InChIKeyXPIFUEOVWGVISN-XEGCMXMBSA-N
MW400.48 g/mol
LogP3.44
Rot. Bonds4

About (10aS)-2-benzyl-3-[(3,4-dihydroxyphenyl)methyl]-3,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-1-one

(10aS)-2-benzyl-3-[(3,4-dihydroxyphenyl)methyl]-3,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-1-one (PubChem CID 167598899) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is (10aS)-2-benzyl-3-[(3,4-dihydroxyphenyl)methyl]-3,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-1-one.

Molecular Properties

Compound Name(10aS)-2-benzyl-3-[(3,4-dihydroxyphenyl)methyl]-3,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-1-one
PubChem CID167598899
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC Name(10aS)-2-benzyl-3-[(3,4-dihydroxyphenyl)methyl]-3,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-1-one
SMILESO=C1[C@@H]2Cc3ccccc3CN2C(Cc2ccc(O)c(O)c2)N1Cc1ccccc1
InChIInChI=1S/C25H24N2O3/c28-22-11-10-18(12-23(22)29)13-24-26-16-20-9-5-4-8-19(20)14-21(26)25(30)27(24)15-17-6-2-1-3-7-17/h1-12,21,24,28-29H,13-16H2/t21-,24?/m0/s1
InChIKeyXPIFUEOVWGVISN-XEGCMXMBSA-N
XLogP3.44
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze (10aS)-2-benzyl-3-[(3,4-dihydroxyphenyl)methyl]-3,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-benzyl-3-phenyl-3,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-1-one
CID 4640936
2-(cyclohexa-1,3-dien-1-ylmethyl)-3-(3,4-dihydroxyphenyl)-3,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-1-one
CID 167544204
(11aS)-2-benzyl-3,6,11,11a-tetrahydropyrazino[1,2-b]isoquinoline-1,4-dione
CID 905966
3,4-dihydro-1H-isoquinolin-2-yl-[2-[(3,4-dihydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanone
CID 4593673
3-hydroxy-2-methyl-3,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-1-one
CID 20653580
(3R,11aS)-3-benzyl-3,6,11,11a-tetrahydro-2H-pyrazino[1,2-b]isoquinoline-1,4-dione
CID 11781738
(1S,4R)-2-benzyl-5-hydroxy-2-azabicyclo[2.2.1]heptan-3-one
CID 155164341
4-[[2-[(3,4-dihydroxyphenyl)methyl]cyclopentyl]methyl]benzene-1,2-diol
CID 22168464
methyl (1S,9R,12S)-11-benzyl-12-methyl-10-oxo-11,13-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
CID 11727822
(4R)-1-benzyl-4-(hydroxymethyl)azetidin-2-one
CID 10856298
(3S)-2,3-dibenzyl-3,4-dihydroisoquinolin-1-one
CID 160964230
(3R)-2-[2-(3-chloro-4-hydroxyphenyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 99977136

Frequently Asked Questions

What is the IUPAC name of (10aS)-2-benzyl-3-[(3,4-dihydroxyphenyl)methyl]-3,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-1-one?
The IUPAC name of (10aS)-2-benzyl-3-[(3,4-dihydroxyphenyl)methyl]-3,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-1-one (CID 167598899) is (10aS)-2-benzyl-3-[(3,4-dihydroxyphenyl)methyl]-3,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-1-one.
What is the SMILES notation for (10aS)-2-benzyl-3-[(3,4-dihydroxyphenyl)methyl]-3,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-1-one?
The canonical SMILES for (10aS)-2-benzyl-3-[(3,4-dihydroxyphenyl)methyl]-3,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-1-one is O=C1[C@@H]2Cc3ccccc3CN2C(Cc2ccc(O)c(O)c2)N1Cc1ccccc1.
What is the InChIKey of (10aS)-2-benzyl-3-[(3,4-dihydroxyphenyl)methyl]-3,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-1-one?
The InChIKey is XPIFUEOVWGVISN-XEGCMXMBSA-N. The full InChI is InChI=1S/C25H24N2O3/c28-22-11-10-18(12-23(22)29)13-24-26-16-20-9-5-4-8-19(20)14-21(26)25(30)27(24)15-17-6-2-1-3-7-17/h1-12,21,24,28-29H,13-16H2/t21-,24?/m0/s1.
What are the key properties of (10aS)-2-benzyl-3-[(3,4-dihydroxyphenyl)methyl]-3,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-1-one?
(10aS)-2-benzyl-3-[(3,4-dihydroxyphenyl)methyl]-3,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-1-one has a molecular weight of 400.48 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10aS)-2-benzyl-3-[(3,4-dihydroxyphenyl)methyl]-3,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-1-one is sourced from PubChem (CID 167598899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).